(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide

C25H33ClN2O3 — CID 100576885

IUPAC(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C25H33ClN2O3/c1-5-15-27-25(30)22(6-2)28(16-19-11-13-20(26)14-12-19)24(29)17-31-23-10-8-7-9-21(23)18(3)4/h7-14,18,22H,5-6,15-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyXINIGBASXOLASA-QFIPXVFZSA-N
MW445.00 g/mol
LogP5.18
Rot. Bonds11

About (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide

(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide (PubChem CID 100576885) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
PubChem CID100576885
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C
InChIInChI=1S/C25H33ClN2O3/c1-5-15-27-25(30)22(6-2)28(16-19-11-13-20(26)14-12-19)24(29)17-31-23-10-8-7-9-21(23)18(3)4/h7-14,18,22H,5-6,15-17H2,1-4H3,(H,27,30)/t22-/m0/s1
InChIKeyXINIGBASXOLASA-QFIPXVFZSA-N
XLogP5.18
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.00
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132673350
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562213
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-cyclohexylbutanamide
CID 100562207
(2R)-2-[(2,4-dichlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100589545
2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 132665355
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-3-phenylpropanamide
CID 133233813
2-[2-phenylethyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 132667474
(2R)-2-[(4-chlorophenyl)methyl-[2-(4-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide
CID 100575678
N-butyl-2-[(4-chlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]butanamide
CID 132711781
2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 132665249
(2R)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581800
(2S)-2-[[2-(2-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100561797

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide (CID 100576885) is (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(Cc1ccc(Cl)cc1)C(=O)COc1ccccc1C(C)C.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide?
The InChIKey is XINIGBASXOLASA-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-5-15-27-25(30)22(6-2)28(16-19-11-13-20(26)14-12-19)24(29)17-31-23-10-8-7-9-21(23)18(3)4/h7-14,18,22H,5-6,15-17H2,1-4H3,(H,27,30)/t22-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide?
(2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide has a molecular weight of 445.00 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100576885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).